cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine

C12H11F3N2S — CID 62695729

IUPACcyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
SMILESNC(c1nc2cc(C(F)(F)F)ccc2s1)C1CC1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)7-3-4-9-8(5-7)17-11(18-9)10(16)6-1-2-6/h3-6,10H,1-2,16H2
InChIKeyAHQNAKWSVKOGFZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.72
Rot. Bonds2

About cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine

cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine (PubChem CID 62695729) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine.

Molecular Properties

Compound Namecyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
PubChem CID62695729
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Namecyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
SMILESNC(c1nc2cc(C(F)(F)F)ccc2s1)C1CC1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)7-3-4-9-8(5-7)17-11(18-9)10(16)6-1-2-6/h3-6,10H,1-2,16H2
InChIKeyAHQNAKWSVKOGFZ-UHFFFAOYSA-N
XLogP3.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The IUPAC name of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine (CID 62695729) is cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine.
What is the SMILES notation for cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The canonical SMILES for cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine is NC(c1nc2cc(C(F)(F)F)ccc2s1)C1CC1.
What is the InChIKey of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The InChIKey is AHQNAKWSVKOGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c13-12(14,15)7-3-4-9-8(5-7)17-11(18-9)10(16)6-1-2-6/h3-6,10H,1-2,16H2.
What are the key properties of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine has a molecular weight of 272.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine is sourced from PubChem (CID 62695729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).